Microhydration of X2 gas (X = Cl, Br, and I): a theoretical study on X2.nH2O clusters (n = 1-8)

The Journal of Physical Chemistry. a
A K PathakD K Maity

Abstract

Structure and properties of hydrated clusters of halogen gas, X2.nH2O (X = Cl, Br, and I; n = 1-8) are presented following first principle based electronic structure theory, namely, BHHLYP density functional and second-order Moller-Plesset perturbation (MP2) methods. Several geometrical arrangements are considered as initial guess structures to look for the minimum energy equilibrium structures by applying the 6-311++G(d,p) set of the basis function. Results on X2-water clusters (X = Br and I) suggest that X2 exists as a charge separated ion pair, X+delta-X-delta in the hydrated clusters, X2.nH2O (n > or = 2). Though the optimized structures of Cl2.nH2O clusters look like X2.nH2O (X = Br and I) clusters, Cl2 does not exist as a charge separated ion pair in the presence of solvent water molecules. The calculated interaction energy between X2 and solvent water cluster increases from Cl2.nH2O to I2.nH2O clusters, suggesting solubility of gas-phase I2 in water to be a maximum among these three systems. Static and dynamic polarizabilities of hydrated X2 clusters, X2.nH2O, are calculated and observed to vary linearly with the size (n) of these water clusters with correlation coefficient >0.999. This suggests that the polarizability o...Continue Reading

References

Mar 18, 2000·Journal of Computer-aided Molecular Design·G Schaftenaar, J H Noordik
Oct 9, 2002·Journal of Computational Chemistry·Akihiro Morita
Jan 25, 2003·Science·William H RobertsonMark A Johnson
Jan 21, 2006·The Journal of Chemical Physics·A K PathakD K Maity
Sep 1, 2006·The Journal of Chemical Physics·A K PathakD K Maity
Jan 26, 2007·The Journal of Chemical Physics·A K PathakD K Maity
Aug 4, 2007·The Journal of Chemical Physics·A K PathakD K Maity

❮ Previous
Next ❯

Citations

May 10, 2011·The Journal of Chemical Physics·Edward T BraniganV A Apkarian
Feb 8, 2016·The Journal of Chemical Physics·Ricardo Franklin-MergarejoV Ara Apkarian
Oct 25, 2014·Chemical Reviews·Shridhar R GadreNityananda Sahu
Sep 19, 2012·The Journal of Physical Chemistry. B·Logan P DempseyGilbert M Nathanson
Jun 12, 2013·The Journal of Physical Chemistry. a·Dilip K Maity
Aug 31, 2017·Physical Chemistry Chemical Physics : PCCP·Alberto BaggioliAntonino Famulari
Sep 30, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Arup K PathakDilip K Maity
Mar 3, 2015·Journal of Computational Chemistry·Wiktor ZierkiewiczThérèse Zeegers-Huyskens
Apr 17, 2009·The Journal of Physical Chemistry. a·Margarita I Bernal-UruchurtuKenneth C Janda

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.